1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C18H25NO4 — CID 24713068

IUPAC1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C1CC1
InChIInChI=1S/C18H25NO4/c1-4-7-23-13-16(20)12-19(15-5-6-15)11-14-8-17(21-2)10-18(9-14)22-3/h1,8-10,15-16,20H,5-7,11-13H2,2-3H3
InChIKeyGWZURCUSURLBKC-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.68
Rot. Bonds10

About 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713068) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713068
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C1CC1
InChIInChI=1S/C18H25NO4/c1-4-7-23-13-16(20)12-19(15-5-6-15)11-14-8-17(21-2)10-18(9-14)22-3/h1,8-10,15-16,20H,5-7,11-13H2,2-3H3
InChIKeyGWZURCUSURLBKC-UHFFFAOYSA-N
XLogP1.68
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794956
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713693
(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218831
(2R)-1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93163972
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 24714107
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
(2S)-1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93163974
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219908
(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98629438

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 24713068) is 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is GWZURCUSURLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-7-23-13-16(20)12-19(15-5-6-15)11-14-8-17(21-2)10-18(9-14)22-3/h1,8-10,15-16,20H,5-7,11-13H2,2-3H3.
What are the key properties of 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 319.40 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).